Clustering tool BitBirch updated macinchem.org/2025/04/10/bit…

A remarkable moment during the Baltimore trip. 15 years old me never dreamt of getting to visit Poe's final resting place.

Very happy to announce that we received an #NSFCAREER award that'll help us develop new ab initio methods to tackle complex electronic structure problems.

Two assistant professors in their tenure tours. The guy in white looks way more lively.

A truly epic visit, great science talks, making new friends, and getting to eat some of the best ice cream ever thanks to Lillian Chong and Olexandr Isayev 🇺🇦🇺🇸. Pittsburgh was absolutely legendary! Oh, and of course I went to pay my respects to Pople!

Happiness = 1/A A: number of hours spent at the Charlotte airport

Gibbs, Onsager, and Kirkwood. Boltzmann's tombstone will forever be the best one, but Onsager's is pretty epic!

Thanks to Panda Express for the support right before submitting my tenure packet.

"Forth Eorlingas!" Is just an objectively cool phrase

How to treat yourself after a tenure tour...

Are you at #CVPR2025? Have you caught Adji Bousso Dieng's invited talk titled "Vendi Scoring For Chemical Discovery" at the Computer Vision for Science workshop? If not, check it out! #CVPR25 Workshop Website: sites.google.com/nyu.edu/comput…

The time evolution of chemical space: pubs.acs.org/doi/full/10.10… Now out in JCIM & JCTC Journals!

BitBIRCH Clustering Refinement Strategies pubs.acs.org/doi/10.1021/ac… Kenneth Lopez-Perez Miranda Quintana Group #JCIM Vol65 Issue11 #ApplicationNote

Congrats to iSIM and BitBIRCH legend Kenneth Lopez-Perez

The number of compounds is rapidly increasing. But, is the chemical diversity of compound libraries growing? 👉JCIM Miranda Quintana Group Growth vs Diversity: A Time-Evolution Analysis of the Chemical Space pubs.acs.org/doi/10.1021/ac… #cheminformatics #chemicalspace

Gets to the office Plays Rammstein Starts coding ....is going to be a productive day

Growth vs Diversity: A Time-Evolution Analysis of the Chemical Space pubs.acs.org/doi/10.1021/ac… Kenneth Lopez-Perez Edgar López-López José L Medina-Franco Miranda Quintana Group #JCIM Vol65 Issue13 #ChemicalInformation

iSIM-Sigma: Efficient Standard Deviation Calculation for Molecular Similarity pubs.acs.org/doi/10.1021/ac… Kenneth Lopez-Perez Miranda Quintana Group #JCIM Vol65 Issue13 #ChemicalInformation

CADENCE: Clustering Algorithm─Density-Based Exploration and Novelty Clustering with Efficiency pubs.acs.org/doi/10.1021/ac… Miranda Quintana Group #JCIM Vol65 Issue13 #compchem

Preparing the slides for the departmental "tenure talk"